data_KGW # _chem_comp.id KGW _chem_comp.name "2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2014-09-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 435.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4BRX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal KGW CBC CBC C 0 1 N N N -10.406 3.068 -1.127 -6.271 -1.755 0.315 CBC KGW 1 KGW CBE CBE C 0 1 N N N -9.436 2.092 -0.436 -7.712 -2.093 0.705 CBE KGW 2 KGW OBG OBG O 0 1 N N N -8.029 2.336 -0.817 -8.611 -1.334 -0.107 OBG KGW 3 KGW CBF CBF C 0 1 N N N -7.718 2.278 -2.198 -8.432 0.081 0.003 CBF KGW 4 KGW CBD CBD C 0 1 N N N -8.558 3.308 -2.982 -6.998 0.441 -0.394 CBD KGW 5 KGW NBB NBB N 0 1 N N N -9.941 3.513 -2.476 -6.058 -0.307 0.454 NBB KGW 6 KGW CBA CBA C 0 1 Y N N -10.853 4.331 -3.265 -4.734 0.036 0.157 CBA KGW 7 KGW CAY CAY C 0 1 Y N N -12.174 4.570 -2.847 -4.328 1.362 0.230 CAY KGW 8 KGW CAS CAS C 0 1 Y N N -13.006 5.398 -3.623 -3.018 1.701 -0.064 CAS KGW 9 KGW OAT OAT O 0 1 N N N -14.289 5.636 -3.288 -2.618 2.998 0.007 OAT KGW 10 KGW CAU CAU C 0 1 N N N -14.597 4.982 -1.954 -3.602 3.961 0.390 CAU KGW 11 KGW CAX CAX C 0 1 Y N N -10.388 4.947 -4.434 -3.826 -0.950 -0.203 CAX KGW 12 KGW CAR CAR C 0 1 Y N N -11.242 5.757 -5.189 -2.517 -0.614 -0.495 CAR KGW 13 KGW CAL CAL C 0 1 Y N N -12.548 5.992 -4.792 -2.109 0.710 -0.431 CAL KGW 14 KGW NAH NAH N 0 1 N N N -13.423 6.761 -5.488 -0.781 1.050 -0.728 NAH KGW 15 KGW C2 C2 C 0 1 Y N N -13.157 7.844 -6.260 0.244 0.189 -0.393 C2 KGW 16 KGW N3 N3 N 0 1 Y N N -11.921 8.325 -6.416 1.508 0.549 -0.591 N3 KGW 17 KGW N1 N1 N 0 1 Y N N -14.182 8.469 -6.898 -0.032 -1.002 0.135 N1 KGW 18 KGW C6 C6 C 0 1 Y N N -13.955 9.543 -7.662 0.949 -1.827 0.456 C6 KGW 19 KGW C4 C4 C 0 1 Y N N -11.692 9.401 -7.202 2.491 -0.283 -0.267 C4 KGW 20 KGW NAE NAE N 0 1 N N N -10.460 9.860 -7.429 3.807 0.087 -0.471 NAE KGW 21 KGW CAJ CAJ C 0 1 Y N N -9.320 9.320 -6.975 4.830 -0.830 -0.250 CAJ KGW 22 KGW CAQ CAQ C 0 1 Y N N -9.242 9.036 -5.599 4.578 -2.193 -0.345 CAQ KGW 23 KGW CAW CAW C 0 1 Y N N -8.078 8.505 -5.078 5.595 -3.100 -0.125 CAW KGW 24 KGW CAZ CAZ C 0 1 Y N N -6.985 8.255 -5.930 6.870 -2.661 0.192 CAZ KGW 25 KGW CAV CAV C 0 1 Y N N -7.047 8.568 -7.295 7.138 -1.313 0.291 CAV KGW 26 KGW CAP CAP C 0 1 Y N N -8.218 9.121 -7.826 6.121 -0.382 0.066 CAP KGW 27 KGW CAO CAO C 0 1 N N N -8.244 9.403 -9.344 6.403 1.062 0.165 CAO KGW 28 KGW OAI OAI O 0 1 N N N -9.055 10.201 -9.852 5.495 1.866 0.071 OAI KGW 29 KGW NAN NAN N 0 1 N N N -7.429 8.613 -10.068 7.665 1.491 0.359 NAN KGW 30 KGW NAQ NAQ N 0 1 Y N N -12.704 10.012 -7.816 2.207 -1.474 0.256 NAQ KGW 31 KGW CAM CAM C 0 1 N N N -7.366 8.845 -11.543 7.945 2.926 0.458 CAM KGW 32 KGW HBC1 HBC1 H 0 0 N N N -11.380 2.569 -1.241 -5.582 -2.288 0.970 HBC1 KGW 33 KGW HBC2 HBC2 H 0 0 N N N -10.521 3.956 -0.488 -6.094 -2.052 -0.719 HBC2 KGW 34 KGW HBE1 HBE1 H 0 0 N N N -9.533 2.209 0.653 -7.891 -3.157 0.550 HBE1 KGW 35 KGW HBE2 HBE2 H 0 0 N N N -9.706 1.064 -0.720 -7.872 -1.846 1.755 HBE2 KGW 36 KGW HBF1 HBF1 H 0 0 N N N -6.650 2.499 -2.339 -9.132 0.589 -0.660 HBF1 KGW 37 KGW HBF2 HBF2 H 0 0 N N N -7.936 1.269 -2.577 -8.614 0.391 1.032 HBF2 KGW 38 KGW HBD1 HBD1 H 0 0 N N N -8.034 4.275 -2.943 -6.833 0.179 -1.439 HBD1 KGW 39 KGW HBD2 HBD2 H 0 0 N N N -8.624 2.969 -4.026 -6.840 1.511 -0.256 HBD2 KGW 40 KGW HAY HAY H 0 1 N N N -12.547 4.122 -1.938 -5.033 2.129 0.514 HAY KGW 41 KGW HAX HAX H 0 1 N N N -9.367 4.796 -4.753 -4.142 -1.982 -0.254 HAX KGW 42 KGW HAU1 HAU1 H 0 0 N N N -15.645 5.178 -1.682 -3.981 3.717 1.382 HAU1 KGW 43 KGW HAU2 HAU2 H 0 0 N N N -14.435 3.897 -2.032 -3.152 4.953 0.407 HAU2 KGW 44 KGW HAU3 HAU3 H 0 0 N N N -13.934 5.397 -1.180 -4.423 3.946 -0.327 HAU3 KGW 45 KGW HAR HAR H 0 1 N N N -10.876 6.208 -6.099 -1.812 -1.383 -0.775 HAR KGW 46 KGW HAH HAH H 0 1 N N N -14.385 6.496 -5.424 -0.583 1.891 -1.169 HAH KGW 47 KGW H6 H6 H 0 1 N N N -14.779 10.035 -8.157 0.723 -2.792 0.885 H6 KGW 48 KGW HAE HAE H 0 1 N N N -10.379 10.684 -7.990 4.017 0.986 -0.769 HAE KGW 49 KGW HAQ HAQ H 0 1 N N N -10.086 9.232 -4.955 3.587 -2.542 -0.592 HAQ KGW 50 KGW HAW HAW H 0 1 N N N -8.007 8.283 -4.023 5.394 -4.158 -0.200 HAW KGW 51 KGW HAZ HAZ H 0 1 N N N -6.085 7.815 -5.526 7.659 -3.379 0.362 HAZ KGW 52 KGW HAV HAV H 0 1 N N N -6.196 8.383 -7.934 8.134 -0.977 0.538 HAV KGW 53 KGW HAN HAN H 0 1 N N N -6.884 7.896 -9.634 8.389 0.850 0.434 HAN KGW 54 KGW HAM1 HAM1 H 0 0 N N N -6.664 8.130 -11.998 9.013 3.078 0.613 HAM1 KGW 55 KGW HAM2 HAM2 H 0 0 N N N -8.366 8.705 -11.979 7.638 3.420 -0.464 HAM2 KGW 56 KGW HAM3 HAM3 H 0 0 N N N -7.021 9.871 -11.738 7.391 3.347 1.297 HAM3 KGW 57 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal KGW CBC CBE SING N N 1 KGW CBC NBB SING N N 2 KGW CBE OBG SING N N 3 KGW OBG CBF SING N N 4 KGW CBF CBD SING N N 5 KGW CBD NBB SING N N 6 KGW NBB CBA SING N N 7 KGW CBA CAY SING Y N 8 KGW CBA CAX DOUB Y N 9 KGW CAY CAS DOUB Y N 10 KGW CAS OAT SING N N 11 KGW CAS CAL SING Y N 12 KGW OAT CAU SING N N 13 KGW CAX CAR SING Y N 14 KGW CAR CAL DOUB Y N 15 KGW CAL NAH SING N N 16 KGW NAH C2 SING N N 17 KGW C2 N3 SING Y N 18 KGW C2 N1 DOUB Y N 19 KGW N3 C4 DOUB Y N 20 KGW N1 C6 SING Y N 21 KGW C6 NAQ DOUB Y N 22 KGW C4 NAE SING N N 23 KGW C4 NAQ SING Y N 24 KGW NAE CAJ SING N N 25 KGW CAJ CAQ SING Y N 26 KGW CAJ CAP DOUB Y N 27 KGW CAQ CAW DOUB Y N 28 KGW CAW CAZ SING Y N 29 KGW CAZ CAV DOUB Y N 30 KGW CAV CAP SING Y N 31 KGW CAP CAO SING N N 32 KGW CAO OAI DOUB N N 33 KGW CAO NAN SING N N 34 KGW NAN CAM SING N N 35 KGW CBC HBC1 SING N N 36 KGW CBC HBC2 SING N N 37 KGW CBE HBE1 SING N N 38 KGW CBE HBE2 SING N N 39 KGW CBF HBF1 SING N N 40 KGW CBF HBF2 SING N N 41 KGW CBD HBD1 SING N N 42 KGW CBD HBD2 SING N N 43 KGW CAY HAY SING N N 44 KGW CAX HAX SING N N 45 KGW CAU HAU1 SING N N 46 KGW CAU HAU2 SING N N 47 KGW CAU HAU3 SING N N 48 KGW CAR HAR SING N N 49 KGW NAH HAH SING N N 50 KGW C6 H6 SING N N 51 KGW NAE HAE SING N N 52 KGW CAQ HAQ SING N N 53 KGW CAW HAW SING N N 54 KGW CAZ HAZ SING N N 55 KGW CAV HAV SING N N 56 KGW NAN HAN SING N N 57 KGW CAM HAM1 SING N N 58 KGW CAM HAM2 SING N N 59 KGW CAM HAM3 SING N N 60 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor KGW SMILES ACDLabs 12.01 "O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4" KGW InChI InChI 1.03 "InChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)" KGW InChIKey InChI 1.03 MMFUMGAALISETK-UHFFFAOYSA-N KGW SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2" KGW SMILES CACTVS 3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2" KGW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4" KGW SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier KGW "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-1,3,5-triazin-2-yl)amino]-N-methylbenzamide" KGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]-1,3,5-triazin-2-yl]amino]-N-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGW "Create component" 2013-06-05 EBI KGW "Initial release" 2013-07-24 RCSB KGW "Modify descriptor" 2014-09-05 RCSB #